smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C)c2c(c(C)c1OS(=O)(=O)[O-])CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000001532925 561676644 /nfs/dbraw/zinc/67/66/44/561676644.db2.gz MTCJRDKAPLOLHD-NTKDMRAZSA-N -1 2 521.613 3.850 40 0 KHABLM Cc1c(C)c2c(c(C)c1OS(=O)(=O)[O-])CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000003913925 561684467 /nfs/dbraw/zinc/68/44/67/561684467.db2.gz MTCJRDKAPLOLHD-CYFREDJKSA-N -1 2 521.613 3.850 40 0 KHABLM Cc1c(C)c2c(c(C)c1OS(=O)(=O)[O-])CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000013883234 561735497 /nfs/dbraw/zinc/73/54/97/561735497.db2.gz MTCJRDKAPLOLHD-YADARESESA-N -1 2 521.613 3.850 40 0 KHABLM Cc1c(C)c2c(c(C)c1OS(=O)(=O)[O-])CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000013883235 561735489 /nfs/dbraw/zinc/73/54/89/561735489.db2.gz MTCJRDKAPLOLHD-DVECYGJZSA-N -1 2 521.613 3.850 40 0 KHABLM Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(c2c(C)[nH]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(=O)N(c2ccccc2)N=C1C ZINC000059662997 554421032 /nfs/dbraw/zinc/42/10/32/554421032.db2.gz GITWQMAQKZXVPJ-LUXHBGHRSA-N -1 2 598.641 3.720 40 0 KHABLM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000060028253 554491769 /nfs/dbraw/zinc/49/17/69/554491769.db2.gz OQTPGCVECLDWCQ-UHFFFAOYSA-N -1 2 581.676 3.737 40 0 KHABLM Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000060028257 554491703 /nfs/dbraw/zinc/49/17/03/554491703.db2.gz JMJFABDANJEWAO-UHFFFAOYSA-N -1 2 569.640 3.867 40 0 KHABLM Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(C)[nH]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(=O)N(c2ccccc2)N=C1C ZINC000100998681 554551721 /nfs/dbraw/zinc/55/17/21/554551721.db2.gz GITWQMAQKZXVPJ-MQNCWCGJSA-N -1 2 598.641 3.720 40 0 KHABLM Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(C)[nH]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(=O)N(c2ccccc2)N=C1C ZINC000100998683 554551751 /nfs/dbraw/zinc/55/17/51/554551751.db2.gz GITWQMAQKZXVPJ-MWSYKCOMSA-N -1 2 598.641 3.720 40 0 KHABLM Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(c2c(C)[nH]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(=O)N(c2ccccc2)N=C1C ZINC000100998684 554551739 /nfs/dbraw/zinc/55/17/39/554551739.db2.gz GITWQMAQKZXVPJ-VOKYQHOCSA-N -1 2 598.641 3.720 40 0 KHABLM O=C([O-])[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000106130779 571411383 /nfs/dbraw/zinc/41/13/83/571411383.db2.gz BPPIEMLIAXQPKL-CQSZACIVSA-N -1 2 567.117 3.524 40 0 KHABLM CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918337 571444700 /nfs/dbraw/zinc/44/47/00/571444700.db2.gz RUEZRUSCFUKLOZ-BSXCMTNWSA-N -1 2 512.536 3.861 40 0 KHABLM CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918337 571444699 /nfs/dbraw/zinc/44/46/99/571444699.db2.gz RUEZRUSCFUKLOZ-BSXCMTNWSA-N -1 2 512.536 3.861 40 0 KHABLM CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918338 571444685 /nfs/dbraw/zinc/44/46/85/571444685.db2.gz RUEZRUSCFUKLOZ-DEUQAICHSA-N -1 2 512.536 3.861 40 0 KHABLM CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918338 571444683 /nfs/dbraw/zinc/44/46/83/571444683.db2.gz RUEZRUSCFUKLOZ-DEUQAICHSA-N -1 2 512.536 3.861 40 0 KHABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000150350503 571461882 /nfs/dbraw/zinc/46/18/82/571461882.db2.gz KQRALRPZXKVBRH-UHFFFAOYSA-N -1 2 704.625 3.990 40 0 KHABLM Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(C)[nH]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(=O)N(c2ccccc2)N=C1C ZINC000221965657 571604624 /nfs/dbraw/zinc/60/46/24/571604624.db2.gz GITWQMAQKZXVPJ-YIIWZEITSA-N -1 2 598.641 3.720 40 0 KHABLM Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(c2c(C)[nH]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(=O)N(c2ccccc2)N=C1C ZINC000221965779 571604533 /nfs/dbraw/zinc/60/45/33/571604533.db2.gz GITWQMAQKZXVPJ-DIIXFEDBSA-N -1 2 598.641 3.720 40 0 KHABLM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1 ZINC000408714894 1066553490 /nfs/dbraw/zinc/55/34/90/1066553490.db2.gz SAOIAUSOUAJSSP-UHFFFAOYSA-N -1 2 591.733 3.800 40 0 KHABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 ZINC000409069279 1066707731 /nfs/dbraw/zinc/70/77/31/1066707731.db2.gz CIXGFXOLQCFREI-UHFFFAOYSA-N -1 2 704.625 3.908 40 0 KHABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000409071331 1066706358 /nfs/dbraw/zinc/70/63/58/1066706358.db2.gz QQBAGPUDXVOFES-UHFFFAOYSA-N -1 2 690.598 3.600 40 0 KHABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OC(C)C ZINC000409071483 1066706624 /nfs/dbraw/zinc/70/66/24/1066706624.db2.gz RPCBNNQHUKNDLS-UHFFFAOYSA-N -1 2 613.556 3.760 40 0 KHABLM CC[C@@H](C)Oc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC ZINC000409072168 1066705787 /nfs/dbraw/zinc/70/57/87/1066705787.db2.gz MEINVNDFLWDRKK-LLVKDONJSA-N -1 2 613.556 3.760 40 0 KHABLM CC[C@H](C)Oc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC ZINC000409072171 1066705774 /nfs/dbraw/zinc/70/57/74/1066705774.db2.gz MEINVNDFLWDRKK-NSHDSACASA-N -1 2 613.556 3.760 40 0 KHABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1 ZINC000409072399 1066705955 /nfs/dbraw/zinc/70/59/55/1066705955.db2.gz RUQBSYOMQJFVKU-UHFFFAOYSA-N -1 2 708.588 3.739 40 0 KHABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OC(C)C ZINC000409090363 1066718901 /nfs/dbraw/zinc/71/89/01/1066718901.db2.gz PETBSYMCWZBATO-UHFFFAOYSA-N -1 2 569.105 3.651 40 0 KHABLM CC[C@@H](C)Oc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC ZINC000409097488 1066724443 /nfs/dbraw/zinc/72/44/43/1066724443.db2.gz MKAINVYNAPOLMY-LLVKDONJSA-N -1 2 569.105 3.651 40 0 KHABLM CC[C@H](C)Oc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC ZINC000409097491 1066263338 /nfs/dbraw/zinc/26/33/38/1066263338.db2.gz MKAINVYNAPOLMY-NSHDSACASA-N -1 2 569.105 3.651 40 0 KHABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 ZINC000409103396 1066726745 /nfs/dbraw/zinc/72/67/45/1066726745.db2.gz WJPALTLKPLKTIB-UHFFFAOYSA-N -1 2 664.137 3.630 40 0 KHABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000409104484 1066726312 /nfs/dbraw/zinc/72/63/12/1066726312.db2.gz IZHPHGBZIUONET-UHFFFAOYSA-N -1 2 660.174 3.881 40 0 KHABLM